Geometry & MOs

Info

ID:

15598

PubChem CID:

445367

Reduced:

SP2N9O15C27H34 (1)

Stoich.:

AB2C9D15E27F34 (1)

Weight, g/mol:

818.137032

ΔHf, kcal/mol:

-690.9

Dipole, Da:

6.71

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.164016

Charge, e:

 1

Chem-info

IUPAC name:

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(sulfanylmethyl)-1H-benzo[g]pteridin-10-ium-10-yl]pentyl] hydrogen phosphate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1CS)[N+](=C3C(=N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O

DOS

IR

Vibrations